(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one

C38H61IO5Si2 — CID 11115408

IUPAC(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one
SMILESCOc1ccc(COCCCCCC[C@@H]2C=CC(=O)[C@@H]([C@@H](Cc3c(I)coc3[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C38H61IO5Si2/c1-37(2,3)45(8,9)36-31(33(39)27-43-36)25-35(44-46(10,11)38(4,5)6)32-24-28(19-22-34(32)40)16-14-12-13-15-23-42-26-29-17-20-30(41-7)21-18-29/h17-22,27-28,32,35H,12-16,23-26H2,1-11H3/t28-,32+,35-/m1/s1
InChIKeyYJNKFJOXNMJVAP-DTSBFXBYSA-N
MW780.98 g/mol
LogP10.47
Rot. Bonds16

About (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one

(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one (PubChem CID 11115408) has the molecular formula C38H61IO5Si2 and a molecular weight of 780.98 g/mol. Its IUPAC name is (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one
PubChem CID11115408
Molecular FormulaC38H61IO5Si2
Molecular Weight780.98 g/mol
Exact Mass780.31
IUPAC Name(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one
SMILESCOc1ccc(COCCCCCC[C@@H]2C=CC(=O)[C@@H]([C@@H](Cc3c(I)coc3[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C38H61IO5Si2/c1-37(2,3)45(8,9)36-31(33(39)27-43-36)25-35(44-46(10,11)38(4,5)6)32-24-28(19-22-34(32)40)16-14-12-13-15-23-42-26-29-17-20-30(41-7)21-18-29/h17-22,27-28,32,35H,12-16,23-26H2,1-11H3/t28-,32+,35-/m1/s1
InChIKeyYJNKFJOXNMJVAP-DTSBFXBYSA-N
XLogP10.47
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.98
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one (CID 11115408) is (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one is COc1ccc(COCCCCCC[C@@H]2C=CC(=O)[C@@H]([C@@H](Cc3c(I)coc3[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2)cc1.
What is the InChIKey of (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one?
The InChIKey is YJNKFJOXNMJVAP-DTSBFXBYSA-N. The full InChI is InChI=1S/C38H61IO5Si2/c1-37(2,3)45(8,9)36-31(33(39)27-43-36)25-35(44-46(10,11)38(4,5)6)32-24-28(19-22-34(32)40)16-14-12-13-15-23-42-26-29-17-20-30(41-7)21-18-29/h17-22,27-28,32,35H,12-16,23-26H2,1-11H3/t28-,32+,35-/m1/s1.
What are the key properties of (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one?
(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one has a molecular weight of 780.98 g/mol, XLogP of 10.47, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11115408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).